Dear all,
We developed a new module ( rdkit.Chem.PandasTools.py ) that allows for using
RDKit molecule objects directly in pandas dataframes. Pandas
(http://pandas.pydata.org/) is a python library that offers table-like
datacontainers, which are incredibly useful for anything related to data mining.
Moreover, it integrates nicely with the ipython notebook producing rendered HTML
tables for the dataframes. The RDKit integration allows to have molecule-type
columns and functionality to perform substructure-based row filtering directly
on the pandas table. Additionally, if a dataframe is exported as HTML or shown
within an ipython notebook, the molecules in the table are rendered as 2D
structures.
The new module is available in the current SF trunk and contains a doctest
header that provides examples of how to use it.
I hope some of you find that interesting. As always, bug reports, comments,
ideas... are very much appreciated.
Best,
Nikolas
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